相关论文: First-principles calculation of x-ray dichroic spe…

An efficient first principles approach to calculate X-ray magnetic circular dichroism (XMCD) and X-ray natural circular dichroism (XNCD) is developed and applied in the near edge region at the K-and L1-edges in solids. Computation of…

The recent development of multidimensional ultrafast spectroscopy techniques calls for the introduction of computational schemes that allow for the simulation of such experiments and the interpretation of the corresponding results from a…

Recent x-ray absorption experiments have demonstrated the possibility to accurately monitor the magnetism of metallic hetero-structures controlled via a time-independent perturbation caused for example by a static electric field. Using a…

We develop a first-principles scheme based on the continued fraction approach an d ultrasoft pseudopotentials to calculate K-edge X-ray absorption spectra in solids. The method allows for calculations of K-edge X-ray absorption spectra in…

We devise a theory of x-ray absorption by symmetric-top molecules which are aligned by an intense optical laser. Initially, the density matrix of the system is composed of the electronic ground state of the molecules and a thermal ensemble…

Circularly polarized light offers opportunities to probe symmetry-dependent properties of matter such as chirality and spin. Circular dichroism measurements typically require further intrinsic or extrinsic breaking of symmetry by e.g.…

Using density functional theory (DFT) methods, we have calculated X-ray absorption spectroscopy (XAS) and X-ray circular dichroism (XMCD) spectra in bulk and thin films of Fe$_3$GeTe$_2$, CrI$_3$, and CrGeTe$_3$. DFT+$U$ methods are…

A first principles approach, based on the real space multiple scattering Green's function method, is presented for spin- and angle-resolved resonant photoemission from magnetic surfaces. It is applied to the Fe(010) valence band…

Polarization dependence has historically seen extensive use in x-ray spectroscopy to determine magnetic and local geometric properties, but more broadly as a way to gain extra sensitivity to electronic structure at the level of individual…

X-ray photoelectron spectra provide a wealth of information on the electronic structure. The extraction of molecular details requires adequate theoretical methods, which in case of transition metal complexes has to account for effects due…

We present a theoretical analysis of photo-absorption spectroscopies in noncentrosymmetric systems, covering both x-ray and optical regions. Integrated dichroic spectra are interpreted using microscopic effective operators, which are…

We have performed first principles electron-correlated calculations employing large basis sets to optimize the geometries, and to compute linear optical absorption spectra of various low-lying conformers of silicon hydrides:…

Ultrashort optical pulses can trigger a variety of non-equilibrium processes in magnetic thin films affecting electrons and spins on femtosecond timescales. In order to probe the charge and magnetic degrees of freedom simultaneously, we…

We present x-ray absorption spectra around the 3d-4f and 4d-4f excitation thresholds of in-plane magnetized Gd and Tb films measured by total electron yield using circularly polarized synchrotron radiation. By matching the experimental…

The phonon-assisted interband optical absorption spectrum of silicon is calculated at the quasiparticle level entirely from first principles. We make use of the Wannier interpolation formalism to determine the quasiparticle energies, as…

We report the magnetic field dependence of the THz absorption and non-reciprocal directional dichroism spectra of BiFeO$_3$ measured on the three principal crystal cuts for fields applied along the three principal directions of each cut.…

We study the directional dichroic absorption spectra in the x-ray region in a polar ferrimagnet GaFeO_3. The directional dichroism on the absorption spectra at the Fe pre-K-edge arises from the E1-E2 interference process through the…

Recently, a general formalism was presented for gyrotropic, ferroelectric, and multipolar order in spin-orbit coupled metals induced by spin-spin interactions. Here, I point out that the resulting order parameters are equivalent to…

X-ray interaction with matter is an energy-dependent process that is contingent on the atomic structure of the constituent material elements. The most advanced models to capture this relationship currently rely on Monte Carlo (MC)…

Emission from an accretion disc around compact objects, such as neutron stars and black holes, is expected to be significantly polarized. The polarization can be used to put constraints on geometrical and physical parameters of the compact…